2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid

C31H40FN3O3 — CID 66637088

About 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid

2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid (PubChem CID 66637088) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid
• PubChem CID: 66637088
• Molecular Formula: C31H40FN3O3
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.31
• IUPAC Name: 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid
• SMILES: CCC(C(=O)O)N(Cc1ccccc1)c1cn(C(CC)CC)c2cc(NC3CCCCC3)c(F)cc2c1=O
• InChI: InChI=1S/C31H40FN3O3/c1-4-23(5-2)34-20-29(35(27(6-3)31(37)38)19-21-13-9-7-10-14-21)30(36)24-17-25(32)26(18-28(24)34)33-22-15-11-8-12-16-22/h7,9-10,13-14,17-18,20,22-23,27,33H,4-6,8,11-12,15-16,19H2,1-3H3,(H,37,38)
• InChIKey: YLUYUAVYEJFNPQ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid?

The IUPAC name of 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid (CID 66637088) is 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid.

What is the SMILES notation for 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid?

The canonical SMILES for 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid is CCC(C(=O)O)N(Cc1ccccc1)c1cn(C(CC)CC)c2cc(NC3CCCCC3)c(F)cc2c1=O.

What is the InChIKey of 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid?

The InChIKey is YLUYUAVYEJFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-4-23(5-2)34-20-29(35(27(6-3)31(37)38)19-21-13-9-7-10-14-21)30(36)24-17-25(32)26(18-28(24)34)33-22-15-11-8-12-16-22/h7,9-10,13-14,17-18,20,22-23,27,33H,4-6,8,11-12,15-16,19H2,1-3H3,(H,37,38).

What are the key properties of 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid?

2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid has a molecular weight of 521.68 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid is sourced from PubChem (CID 66637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).